ditert-butyl 2-(difluoromethyl)-5-formylbenzene-1,4-dicarboxylate

C18H22F2O5 — CID 156759788

IUPACditert-butyl 2-(difluoromethyl)-5-formylbenzene-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)c1cc(C(F)F)c(C(=O)OC(C)(C)C)cc1C=O
InChIInChI=1S/C18H22F2O5/c1-17(2,3)24-15(22)11-8-12(14(19)20)13(7-10(11)9-21)16(23)25-18(4,5)6/h7-9,14H,1-6H3
InChIKeyMAODINYWOZSKKS-UHFFFAOYSA-N
MW356.37 g/mol
LogP4.35
Rot. Bonds4

About ditert-butyl 2-(difluoromethyl)-5-formylbenzene-1,4-dicarboxylate

ditert-butyl 2-(difluoromethyl)-5-formylbenzene-1,4-dicarboxylate (PubChem CID 156759788) has the molecular formula C18H22F2O5 and a molecular weight of 356.37 g/mol. Its IUPAC name is ditert-butyl 2-(difluoromethyl)-5-formylbenzene-1,4-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 2-(difluoromethyl)-5-formylbenzene-1,4-dicarboxylate
PubChem CID156759788
Molecular FormulaC18H22F2O5
Molecular Weight356.37 g/mol
Exact Mass356.14
IUPAC Nameditert-butyl 2-(difluoromethyl)-5-formylbenzene-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)c1cc(C(F)F)c(C(=O)OC(C)(C)C)cc1C=O
InChIInChI=1S/C18H22F2O5/c1-17(2,3)24-15(22)11-8-12(14(19)20)13(7-10(11)9-21)16(23)25-18(4,5)6/h7-9,14H,1-6H3
InChIKeyMAODINYWOZSKKS-UHFFFAOYSA-N
XLogP4.35
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze ditert-butyl 2-(difluoromethyl)-5-formylbenzene-1,4-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ditert-butyl 2-chloro-5-formylbenzene-1,4-dicarboxylate
CID 156759780
ditert-butyl 2-bromo-5-prop-1-enylbenzene-1,4-dicarboxylate
CID 156782655
tert-butyl 3-bromo-4-formylbenzoate
CID 86076284
tert-butyl 2-fluoro-4-formylbenzoate
CID 86607392
tert-butyl 4-formyl-3-methoxybenzoate
CID 10513965
4-acetyl-2-(difluoromethyl)-5-methylbenzaldehyde
CID 171032596
ditert-butyl 2,5-dimethylbenzene-1,4-dicarboxylate
CID 4229880
tert-butyl 3-(3-formylphenyl)benzoate
CID 155970467
tert-butyl 3-(3-formyl-4-phenylphenyl)benzoate
CID 162415496
tert-butyl 2-(4-chloro-2-formylphenyl)prop-2-enoate
CID 164510941
ditert-butyl 2-(methoxymethyl)-5-[(Z)-prop-1-enyl]benzene-1,4-dicarboxylate
CID 166708696
tert-butyl 2-(4-oxobut-1-enyl)benzoate
CID 170482764

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-(difluoromethyl)-5-formylbenzene-1,4-dicarboxylate?
The IUPAC name of ditert-butyl 2-(difluoromethyl)-5-formylbenzene-1,4-dicarboxylate (CID 156759788) is ditert-butyl 2-(difluoromethyl)-5-formylbenzene-1,4-dicarboxylate.
What is the SMILES notation for ditert-butyl 2-(difluoromethyl)-5-formylbenzene-1,4-dicarboxylate?
The canonical SMILES for ditert-butyl 2-(difluoromethyl)-5-formylbenzene-1,4-dicarboxylate is CC(C)(C)OC(=O)c1cc(C(F)F)c(C(=O)OC(C)(C)C)cc1C=O.
What is the InChIKey of ditert-butyl 2-(difluoromethyl)-5-formylbenzene-1,4-dicarboxylate?
The InChIKey is MAODINYWOZSKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2O5/c1-17(2,3)24-15(22)11-8-12(14(19)20)13(7-10(11)9-21)16(23)25-18(4,5)6/h7-9,14H,1-6H3.
What are the key properties of ditert-butyl 2-(difluoromethyl)-5-formylbenzene-1,4-dicarboxylate?
ditert-butyl 2-(difluoromethyl)-5-formylbenzene-1,4-dicarboxylate has a molecular weight of 356.37 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-(difluoromethyl)-5-formylbenzene-1,4-dicarboxylate is sourced from PubChem (CID 156759788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).